2,4-diamino-6-[[(1S)-1-[5-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C29H31F2N9O — CID 118677640

IUPAC2,4-diamino-6-[[(1S)-1-[5-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCCN3CCC(F)(F)CC3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H31F2N9O/c1-18(35-25-21(17-32)24(33)37-28(34)38-25)26-36-22-11-5-7-19(8-6-14-39-15-12-29(30,31)13-16-39)23(22)27(41)40(26)20-9-3-2-4-10-20/h2-5,7,9-11,18H,6,8,12-16H2,1H3,(H5,33,34,35,37,38)/t18-/m0/s1
InChIKeyARJICZONPWDDOJ-SFHVURJKSA-N
MW559.63 g/mol
LogP4.05
Rot. Bonds8

About 2,4-diamino-6-[[(1S)-1-[5-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-[5-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118677640) has the molecular formula C29H31F2N9O and a molecular weight of 559.63 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[5-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[5-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118677640
Molecular FormulaC29H31F2N9O
Molecular Weight559.63 g/mol
Exact Mass559.26
IUPAC Name2,4-diamino-6-[[(1S)-1-[5-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCCN3CCC(F)(F)CC3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H31F2N9O/c1-18(35-25-21(17-32)24(33)37-28(34)38-25)26-36-22-11-5-7-19(8-6-14-39-15-12-29(30,31)13-16-39)23(22)27(41)40(26)20-9-3-2-4-10-20/h2-5,7,9-11,18H,6,8,12-16H2,1H3,(H5,33,34,35,37,38)/t18-/m0/s1
InChIKeyARJICZONPWDDOJ-SFHVURJKSA-N
XLogP4.05
TPSA151.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2,4-diamino-6-[[(1S)-1-[5-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

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2-[4-[(4-Ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone
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2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
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2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235496
2-amino-4-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile
CID 129262531
6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
CID 142506065
4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide
CID 142506102

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 118677640) is 2,4-diamino-6-[[(1S)-1-[5-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[5-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[5-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCCN3CCC(F)(F)CC3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[5-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is ARJICZONPWDDOJ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H31F2N9O/c1-18(35-25-21(17-32)24(33)37-28(34)38-25)26-36-22-11-5-7-19(8-6-14-39-15-12-29(30,31)13-16-39)23(22)27(41)40(26)20-9-3-2-4-10-20/h2-5,7,9-11,18H,6,8,12-16H2,1H3,(H5,33,34,35,37,38)/t18-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[5-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[5-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 559.63 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-[5-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118677640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).